(4-bromophenyl)(3-fluoro-4-methoxyphenyl)methanone

• ChemBase ID: 94822
• Molecular Formular: C14H10BrFO2
• Molecular Mass: 309.1304032
• Monoisotopic Mass: 307.98481978
• SMILES: O=C(c1ccc(cc1)Br)c1ccc(c(c1)F)OC
• Canonical SMILES: COc1ccc(cc1F)C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C14H10BrFO2/c1-18-13-7-4-10(8-12(13)16)14(17)9-2-5-11(15)6-3-9/h2-8H,1H3
• InChIKey: GHUMLKAJACJMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)(3-fluoro-4-methoxyphenyl)methanone
• IUPAC Traditional name: (4-bromophenyl)(3-fluoro-4-methoxyphenyl)methanone
• Synonyms: 4-Bromo-3'-fluoro-4'-methoxybenzophenone 97%

Database IDs

• MDL Number: MFCD06201453
• PubChem SID: 162081476
• PubChem CID: 2756983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1863823
• LogD (pH = 7.4): 4.1863823
• Log P: 4.1863823
• Molar Refractivity: 70.9359 cm^3
• Polarizability: 26.985014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant